smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(NN=CC11CNC1)S(O)(=O)=O | CC1(S(=O)(=O)O)NN=CC12CNC2 | false | CC(C)(C)C1(C)CCCC12CCC2 | C1=NNCC12CNC2 | 205.239 | 46.884 | -1.231 | 5 | 3 | 24 | 90.79 |
ONC1=CC=C2NC3CC3C2=C1Cl | ONc1ccc2c(c1Cl)C1CC1N2 | false | CCC1CCC2CC3CC3C2C1C | c1ccc2c(c1)NC1CC21 | 196.637 | 51.6299 | 2.4225 | 3 | 3 | 22 | 44.29 |
NN=C(CCCC1=NC=NS1)C=C | C=CC(CCCc1ncns1)=NN | false | CCC(CC)CCCC1CCCC1 | c1ncsn1 | 196.279 | 54.6664 | 1.3615 | 5 | 1 | 25 | 64.16 |
COC1=NOCC(=C)NS(=O)(=O)C1 | C=C1CON=C(OC)CS(=O)(=O)N1 | false | CCC1CCCC(C)CC(C)(C)C1 | C=C1CON=CCS(=O)(=O)N1 | 206.223 | 46.4585 | -0.5904 | 5 | 1 | 23 | 76.99 |
CC(CN)C1=C2C(C)CC2=C(C)S1 | Cc1sc(C(C)CN)c2c1CC2C | false | CCC(C)C1CC(C)C2CC(C)C12 | c1scc2c1CC2 | 195.331 | 58.6444 | 2.77832 | 2 | 1 | 30 | 26.02 |
NC1CNC(=S)NCC(=C)C=CC1 | C=C1C=CCC(N)CNC(=S)NC1 | false | CC1CCCC(C)CCC(C)CC1 | C=C1C=CCCCNC(=S)NC1 | 197.307 | 59.4758 | 0.2939 | 2 | 3 | 28 | 50.08 |
CC(=O)CN1C2C1S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C2C1N2CC(C)=O | false | CC(C)CC1C2C(C)CC(C)(C)C12 | C=C1OS(=O)(=O)C2NC12 | 203.219 | 44.1078 | -0.5406 | 5 | 0 | 22 | 63.45 |
O=CCC1CC2=C(OC=C1)N=NS2 | O=CCC1C=COc2nnsc2C1 | false | CCCC1CCCC2CCCC2C1 | C1=COc2nnsc2CC1 | 196.231 | 47.552 | 1.1919 | 5 | 0 | 21 | 52.08 |
ON1N=C(C=C1C#C)C1=NN=CS1 | C#Cc1cc(-c2nncs2)nn1O | false | CCC1CC(C2CCCC2)CC1C | c1cc(-c2nncs2)n[nH]1 | 192.203 | 46.2495 | 0.6202 | 6 | 1 | 17 | 63.83 |
C=CC1=C(C#C)C2=NCC(=N)N2S1 | C#CC1=C(C=C)SN2C(=N)CN=C12 | false | CCC1CC2C(C)CCC2C1CC | N=C1CN=C2C=CSN12 | 189.243 | 55.5147 | 1.41287 | 3 | 1 | 20 | 39.45 |
ClC1=CN=CC2=C1C(=C)C(N2)C#N | C=C1c2c(Cl)cncc2NC1C#N | false | CCC1CC2CCCC(C)C2C1C | C=C1CNc2cnccc21 | 191.621 | 51.3047 | 2.06588 | 3 | 1 | 19 | 48.71 |
CCC(C)NC(C)C1=C(O)N=CS1 | CCC(C)NC(C)c1scnc1O | false | CCC(C)CC(C)C1CCCC1C | c1cscn1 | 200.307 | 55.0825 | 2.2978 | 4 | 2 | 29 | 45.15 |
NC(=S)N1CC(CON=C)C(=O)C1 | C=NOCC1CN(C(N)=S)CC1=O | false | CCCCC1CC(C(C)C)CC1C | O=C1CCNC1 | 201.251 | 52.3564 | -0.6369 | 4 | 1 | 24 | 67.92 |
CC1=NSC2=C1ON(C=C)C(=O)C2 | C=CN1Oc2c(C)nsc2CC1=O | false | CCC1CC2C(C)CCC2CC1C | O=C1Cc2sncc2ON1 | 196.231 | 48.226 | 1.27352 | 4 | 0 | 21 | 42.43 |
ONC(=N)C1=C(Cl)C=CC=C1C=O | N=C(NO)c1c(Cl)cccc1C=O | false | CCC(C)C1C(C)CCCC1CC | c1ccccc1 | 198.609 | 48.5904 | 1.45667 | 3 | 3 | 20 | 73.18 |
CC1CCCN1C(=S)N(C=C)C=O | C=CN(C=O)C(=S)N1CCCC1C | false | CCC(CC)C(C)C1CCCC1C | C1CCNC1 | 198.291 | 56.1 | 1.3575 | 2 | 0 | 27 | 23.55 |
NC1=NC2=C(S1)C(O)(CCO)CO2 | Nc1nc2c(s1)C(O)(CCO)CO2 | false | CCCC1(C)CCC2CC(C)CC21 | c1nc2c(s1)CCO2 | 202.235 | 47.621 | -0.3123 | 6 | 3 | 23 | 88.6 |
NC1CON2C(=S)NCC2=CC1N | NC1C=C2CNC(=S)N2OCC1N | false | CC1CCC2C(C)CCC2CC1C | S=C1NCC2=CCCCON12 | 200.267 | 52.4255 | -1.3398 | 4 | 3 | 25 | 76.54 |
CCC12CC3C(O)C(C3O1)S2(=O)=O | CCC12CC3C(O)C(C3O1)S2(=O)=O | true | CCC12CC3C(C)C(C3C1)C2(C)C | O=S1(=O)C2CC3CC1C3O2 | 204.247 | 44.7166 | -0.3307 | 4 | 1 | 25 | 63.6 |
CC12CCC1(C)ONC(=S)N(N)C2 | CC12CCC1(C)ONC(=S)N(N)C2 | true | CC1CCC2(C)CCC2(C)CC1C | S=C1NCC2CCC2ON1 | 201.295 | 53.4581 | 0.5406 | 3 | 2 | 28 | 50.52 |
CCC(=C)C(NS(N)(=O)=O)C(N)=O | C=C(CC)C(NS(N)(=O)=O)C(N)=O | false | CCC(C)C(CC(C)(C)C)C(C)C | 207.255 | 48.6563 | -1.4004 | 3 | 3 | 26 | 115.28 | |
CC(=C)N1C(=S)NCCC1=CC#N | C=C(C)N1C(=S)NCCC1=CC#N | false | CCCC1CCCC(C)C1C(C)C | C=C1CCNC(=S)N1 | 193.275 | 55.5667 | 1.50768 | 2 | 1 | 24 | 39.06 |
NCC12CC(C1)C1=CSC=C1C2N | NCC12CC(C1)c1cscc1C2N | false | CCC12CC(C1)C1CCCC1C2C | c1scc2c1CC1CC2C1 | 194.303 | 54.7098 | 1.584 | 3 | 2 | 27 | 52.04 |
CC1NC2CNCS(=O)(=O)NOC12 | CC1NC2CNCS(=O)(=O)NOC12 | true | CC1CC2CCCC(C)(C)CCC12 | O=S1(=O)CNCC2NCC2ON1 | 207.255 | 46.1839 | -1.873 | 5 | 3 | 26 | 79.46 |
CC1(NCC1(N)C#C)C1=CSN=C1 | C#CC1(N)CNC1(C)c1cnsc1 | false | CCC1(C)CCC1(C)C1CCCC1 | c1nscc1C1CCN1 | 193.275 | 53.2201 | 0.2922 | 4 | 2 | 24 | 50.94 |
CC1COS(=O)(=O)OC1(C)CCO | CC1COS(=O)(=O)OC1(C)CCO | true | CCCC1(C)CC(C)(C)CCC1C | O=S1(=O)OCCCO1 | 210.251 | 45.2286 | 0.0552 | 5 | 1 | 27 | 72.83 |
C=C1COC(=C)S(=O)(=O)C1NC=O | C=C1COC(=C)S(=O)(=O)C1NC=O | true | CCCC1C(C)CCC(C)C1(C)C | C=C1COC(=C)S(=O)(=O)C1 | 203.219 | 46.1395 | -0.4691 | 4 | 1 | 22 | 72.47 |
CNS(=O)(=O)C1=C2COC2=CN1O | CNS(=O)(=O)c1c2c(cn1O)OC2 | false | CCC(C)(C)C1C(C)CC2CCC21 | c1[nH]cc2c1CO2 | 204.207 | 42.194 | -0.4741 | 5 | 2 | 21 | 80.56 |
CC(N)C(=C)C1C(C)(C)NS1(=O)=O | C=C(C(C)N)C1C(C)(C)NS1(=O)=O | false | CC(C)C(C)C1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 204.295 | 52.7119 | -0.03 | 3 | 2 | 29 | 72.19 |
OCCC12CN1S(=O)(=O)C(=C)C2=C | C=C1C(=C)S(=O)(=O)N2CC12CCO | false | CCCC12CC1C(C)(C)C(C)C2C | C=C1C(=C)S(=O)(=O)N2CC12 | 201.247 | 48.3396 | -0.1635 | 3 | 1 | 24 | 57.38 |
C=C1CCN2N1C(=O)CNS2(=O)=O | C=C1CCN2N1C(=O)CNS2(=O)=O | true | CC1CCC2C1C(C)CCC2(C)C | C=C1CCN2N1C(=O)CNS2(=O)=O | 203.223 | 44.2315 | -1.2026 | 3 | 1 | 22 | 69.72 |
OCC1=C(Cl)C=C(N1)C(=O)NC=O | O=CNC(=O)c1cc(Cl)c(CO)[nH]1 | false | CCCC(C)C1CC(C)C(CC)C1 | c1cc[nH]c1 | 202.597 | 45.2557 | 0.0466 | 3 | 3 | 20 | 82.19 |
NN(C=O)C=CC1CC2=NSC=C12 | NN(C=O)C=CC1Cc2nscc21 | false | CCC(C)CCC1CC2CCCC21 | c1snc2c1CC2 | 195.247 | 49.7894 | 0.6286 | 4 | 1 | 22 | 59.22 |
C=CCC1CC2CC22NC(=S)NC12 | C=CCC1CC2CC23NC(=S)NC13 | false | CCCC1CC2CC23CC(C)CC13 | S=C1NC2CCC3CC32N1 | 194.303 | 56.4164 | 1.1874 | 1 | 2 | 27 | 24.06 |
CS(=O)(=O)NC12CC(C1)N=C2NN | CS(=O)(=O)NC12CC(C1)N=C2NN | true | CCC1CC2CC1(CC(C)(C)C)C2 | C1=NC2CC1C2 | 204.255 | 48.4906 | -1.6878 | 5 | 3 | 25 | 96.58 |
OC1CS(=O)(=O)C1CCC(=C)C#C | C#CC(=C)CCC1C(O)CS1(=O)=O | false | CCC(C)CCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 200.259 | 50.7886 | 0.1139 | 3 | 1 | 25 | 54.37 |
NC1=C(OC=C1Cl)C1COCC1=C | C=C1COCC1c1occ(Cl)c1N | false | CC1CCC(C2CCCC2C)C1C | C=C1COCC1c1ccco1 | 199.637 | 50.8304 | 2.1852 | 3 | 1 | 23 | 48.39 |
CC12CCC(N1)C=C2C1=NSN=C1 | CC12CCC(C=C1c1cnsn1)N2 | false | CC12CCC(CC1C1CCCC1)C2 | C1=C(c2cnsn2)C2CCC1N2 | 193.275 | 52.4487 | 1.4458 | 4 | 1 | 24 | 37.81 |
CCC1CC1N1N=CC=C(Cl)C1=N | CCC1CC1n1nccc(Cl)c1=N | false | CCC1CC1C1CCCC(C)C1C | N=c1cccnn1C1CC1 | 197.669 | 50.5267 | 1.98697 | 3 | 1 | 25 | 41.67 |
CC1CCS(=O)(=O)N1C(C=O)=NO | CC1CCS(=O)(=O)N1C(C=O)=NO | true | CCC(CC)C1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 206.223 | 44.9903 | -0.603 | 5 | 1 | 23 | 87.04 |
CNC1C(C)CS(=O)(=O)C1(C)C=O | CNC1C(C)CS(=O)(=O)C1(C)C=O | true | CCC1C(C)CC(C)(C)C1(C)CC | O=S1(=O)CCCC1 | 205.279 | 50.2675 | -0.4035 | 4 | 1 | 28 | 63.24 |
CC1CC(C#N)C2=C(O)C(O)=C1S2 | CC1CC(C#N)c2sc1c(O)c2O | false | CCC1CC(C)C2CC1C(C)C2C | c1cc2sc1CCC2 | 195.243 | 49.0346 | 2.27368 | 4 | 2 | 22 | 64.25 |
CC1C(C)N1C1=C(C#C)C(=O)NS1 | C#Cc1c(N2C(C)C2C)s[nH]c1=O | false | CCC1C(C)CCC1C1C(C)C1C | O=c1cc(N2CC2)s[nH]1 | 194.259 | 54.2777 | 1.0147 | 3 | 1 | 23 | 35.87 |
C1CC1C1=NSC(=C1)C1=CN=NN1 | c1nn[nH]c1-c1cc(C2CC2)ns1 | false | C1CCC(C2CCC(C3CC3)C2)C1 | c1nn[nH]c1-c1cc(C2CC2)ns1 | 192.247 | 49.4657 | 1.8056 | 4 | 1 | 21 | 54.46 |
CN(CC1=C2CCCC2=NS1)C=N | CN(C=N)Cc1snc2c1CCC2 | false | CCC(C)CC1CCC2CCCC21 | c1snc2c1CCC2 | 195.291 | 54.3897 | 1.67067 | 3 | 1 | 26 | 39.98 |
CN1C=NC2=C(N=NS2)C2CC1C2 | CN1C=Nc2snnc2C2CC1C2 | false | CC1CCC2CCCC2C2CC1C2 | C1=Nc2snnc2C2CC(C2)N1 | 194.263 | 51.587 | 1.3893 | 5 | 0 | 23 | 41.38 |
CS(=O)(=O)C1=CCN(C1)C(=N)NO | CS(=O)(=O)C1=CCN(C(=N)NO)C1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1=CCNC1 | 205.239 | 47.1487 | -0.85593 | 4 | 3 | 24 | 93.49 |
NC1C=CC2=C(Cl)C=CC(=O)N=C12 | NC1C=Cc2c(Cl)ccc(=O)nc21 | false | CC1CCC(C)C2CCC(C)C2C1 | O=c1cccc2c(n1)CC=C2 | 194.621 | 51.4794 | 1.1218 | 3 | 1 | 20 | 55.98 |
N=C1CC(N2CC2)C2=NSC(=O)N12 | N=C1CC(N2CC2)c2nsc(=O)n21 | false | CC1CCC2C(C3CC3)CC(C)C12 | N=C1CC(N2CC2)c2nsc(=O)n21 | 196.235 | 48.4297 | -0.10943 | 6 | 1 | 21 | 61.75 |
CCC1CC2=C(N)SN(N=C)C2=N1 | C=NN1SC(N)=C2CC(CC)N=C21 | false | CCC1CC2C(C)CC(CC)C2C1 | C1=C2CCN=C2NS1 | 196.279 | 56.3234 | 1.3169 | 5 | 1 | 25 | 53.98 |
CC(N)C(=C)C1=CSN=C1CCO | C=C(c1csnc1CCO)C(C)N | false | CCCC1CCCC1C(C)C(C)C | c1cnsc1 | 198.291 | 55.5872 | 1.0383 | 4 | 2 | 27 | 59.14 |
CC1CN1CCC(=C)C1=NC=NS1 | C=C(CCN1CC1C)c1ncns1 | false | CC(CCC1CC1C)C1CCCC1 | C=C(CCN1CC1)c1ncns1 | 195.291 | 54.595 | 1.6455 | 4 | 0 | 26 | 28.79 |
CCCNN1C=NC=C(Cl)C1=NO | CCCNn1cncc(Cl)c1=NO | false | CCCCC1CCCC(C)C1CC | N=c1ccnc[nH]1 | 202.645 | 49.1052 | 0.7799 | 5 | 2 | 24 | 62.44 |
CC1=NC(C2CC2)C2=CC(Cl)=CN12 | CC1=NC(C2CC2)c2cc(Cl)cn21 | false | CC1CC2C(C)CC(C3CC3)C2C1 | C1=NC(C2CC2)c2cccn21 | 194.665 | 53.414 | 2.8727 | 2 | 0 | 24 | 17.29 |
CC1(CN1)C(=C)NC(=S)N(N)C=C | C=CN(N)C(=S)NC(=C)C1(C)CN1 | false | CCC(C)C(C)CC(C)C1(C)CC1 | C1CN1 | 198.295 | 57.5048 | 0.0557 | 3 | 3 | 27 | 63.23 |
O=S1(=O)CC2CC2NC2CC2CO1 | O=S1(=O)CC2CC2NC2CC2CO1 | true | CC1(C)CCC2CC2CC2CC2C1 | O=S1(=O)CC2CC2NC2CC2CO1 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
CC(=N)N1CC2=C(CN1)C(Cl)=CN2 | CC(=N)N1Cc2[nH]cc(Cl)c2CN1 | false | CC(C)C1CCC2C(C)CCC2C1 | c1cc2c([nH]1)CNNC2 | 198.657 | 51.5861 | 1.48547 | 2 | 3 | 24 | 54.91 |
CC1=CN2C=NN=C2C2=C1SN=C2 | Cc1cn2cnnc2c2cnsc12 | false | CC1CC2CCCC2C2CCCC12 | c1cn2cnnc2c2cnsc12 | 190.231 | 50.902 | 1.64742 | 5 | 0 | 19 | 43.08 |
NC1=C(N(O)C(=O)S1)C1(O)CCC1 | Nc1sc(=O)n(O)c1C1(O)CCC1 | false | CC1CC(C)C(C2(C)CCC2)C1C | O=c1[nH]c(C2CCC2)cs1 | 202.235 | 47.9237 | 0.1008 | 6 | 3 | 23 | 88.48 |
NCC1CC2=CSC(NC=O)=C2O1 | NCC1Cc2csc(NC=O)c2O1 | false | CCCC1CCC2CC(CC)CC12 | c1scc2c1CCO2 | 198.247 | 51.1801 | 0.5786 | 4 | 2 | 23 | 64.35 |
NC1CC2=CC(Cl)=CC(N)=C2C1N | Nc1cc(Cl)cc2c1C(N)C(N)C2 | false | CC1CC(C)C2C(C1)CC(C)C2C | c1ccc2c(c1)CCC2 | 197.669 | 54.4722 | 0.8054 | 3 | 3 | 25 | 78.06 |
NC12CCC(OC1)C1=CSN=C1C2 | NC12CCC(OC1)c1csnc1C2 | false | CC12CCC(CC1)C1CCCC1C2 | c1snc2c1C1CCC(CO1)C2 | 196.275 | 50.6634 | 1.2482 | 4 | 1 | 25 | 48.14 |
OC1=CC=C(Cl)C(=N)C=C1NC=O | N=c1cc(NC=O)c(O)ccc1Cl | false | CCCC1CC(C)C(C)CCC1C | N=c1cccccc1 | 198.609 | 48.6582 | 1.09337 | 3 | 3 | 20 | 73.18 |
NC(=N)C(O)CCC1=CNSC1=O | N=C(N)C(O)CCc1c[nH]sc1=O | false | CC(C)C(C)CCC1CCCC1C | O=c1cc[nH]s1 | 201.251 | 51.1816 | -0.33413 | 4 | 4 | 24 | 102.96 |
CC=NOS(=O)(=O)C(C)C(C)CO | CC=NOS(=O)(=O)C(C)C(C)CO | true | CCCCC(C)(C)C(C)C(C)CC | 209.267 | 49.8826 | 0.3554 | 5 | 1 | 28 | 75.96 | |
CC1=C(CC(C#C)C#N)OC(=O)S1 | C#CC(C#N)Cc1oc(=O)sc1C | false | CCC(CC)CC1CC(C)CC1C | O=c1occs1 | 193.227 | 49.232 | 1.3252 | 4 | 0 | 20 | 54 |
NC1=NSC(C(CCO)C#N)=C1O | N#CC(CCO)c1snc(N)c1O | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 199.235 | 48.248 | 0.42048 | 6 | 3 | 22 | 103.16 |
CC#CC1ONC(=O)N(N)S1(=O)=O | CC#CC1ONC(=O)N(N)S1(=O)=O | true | CCCC1CCC(C)C(C)C1(C)C | O=C1NOCS(=O)(=O)N1 | 205.195 | 41.8009 | -1.5039 | 5 | 2 | 20 | 101.73 |
C=C1N(NS(=O)(=O)C=C1C#N)C=N | C=C1C(C#N)=CS(=O)(=O)NN1C=N | false | CCC1CC(C)(C)CC(CC)C1C | C=C1C=CS(=O)(=O)NN1 | 198.207 | 45.5142 | -0.33535 | 4 | 2 | 19 | 97.05 |
C=CC=CC1=CSC2=C1C=CC2=C | C=CC=Cc1csc2c1C=CC2=C | false | CCCCC1CCC2C(C)CCC12 | C=C1C=Cc2ccsc21 | 186.279 | 61.618 | 3.9873 | 1 | 0 | 23 | 0 |
CC1=C(SC=N1)C(=O)OCC1CN1 | Cc1ncsc1C(=O)OCC1CN1 | false | CC1CCCC1C(C)CCC1CC1 | O=C(OCC1CN1)c1cncs1 | 198.247 | 48.9242 | 0.58012 | 5 | 1 | 23 | 61.13 |
O=COC1=CC2CN2S(=O)(=O)NC1 | O=COC1=CC2CN2S(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C2CC2C1 | O=S1(=O)NCC=CC2CN21 | 204.207 | 42.6485 | -1.4245 | 4 | 1 | 21 | 75.48 |
NC(=S)N1OC2(C#N)C3C=CC2C13 | N#CC12ON(C(N)=S)C3C1C=CC32 | false | CCC12CC(C(C)C)C3C1CCC32 | C1=CC2C3NOC2C13 | 193.231 | 47.9614 | -0.07602 | 3 | 1 | 20 | 62.28 |
CCC#CC1=C(C=CC=O)N=NS1 | CCC#Cc1snnc1C=CC=O | false | CCCCC1CCCC1CCCC | c1csnn1 | 192.243 | 52.176 | 1.5117 | 4 | 0 | 21 | 42.85 |
CC1(CC=CS(=O)(=O)N1)C(O)C#C | C#CC(O)C1(C)CC=CS(=O)(=O)N1 | false | CCC(C)C1(C)CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 201.247 | 49.0573 | -0.424 | 3 | 2 | 24 | 66.4 |
COC(CN)OC1=NC(C)=C(N)S1 | COC(CN)Oc1nc(C)c(N)s1 | false | CCC(CC)CC1CC(C)C(C)C1 | c1cscn1 | 203.267 | 51.7428 | 0.34372 | 6 | 2 | 26 | 83.39 |
COC1=C(SC=C1)C(C=O)C(C)C | COc1ccsc1C(C=O)C(C)C | false | CCC1CCCC1C(CC)C(C)C | c1ccsc1 | 198.287 | 54.514 | 2.6952 | 3 | 0 | 27 | 26.3 |
CC1=CCC(=C)C2NCC2S1(=O)=O | C=C1CC=C(C)S(=O)(=O)C2CNC12 | false | CC1CCC(C)C(C)(C)C2CCC12 | C=C1CC=CS(=O)(=O)C2CNC12 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 46.17 |
CCC(O)C(O)C1=NC(=O)SN1C | CCC(O)C(O)c1nc(=O)sn1C | false | CCC(C)C(C)C1CC(C)CC1C | O=c1nc[nH]s1 | 204.251 | 48.6126 | -0.3539 | 6 | 2 | 25 | 75.35 |
CC=C1CCS(=O)(=O)C(O)S1(=O)=O | CC=C1CCS(=O)(=O)C(O)S1(=O)=O | true | CCC1CCC(C)(C)C(C)C1(C)C | C=C1CCS(=O)(=O)CS1(=O)=O | 226.275 | 47.0874 | -0.6006 | 5 | 1 | 23 | 88.51 |
CC=C1CC=NN2C=C(Cl)C(N)=C12 | CC=C1CC=Nn2cc(Cl)c(N)c21 | false | CCC1CCCC2CC(C)C(C)C12 | C=C1CC=Nn2cccc21 | 195.653 | 56.0124 | 2.3646 | 3 | 1 | 23 | 43.31 |
CCNC1CN(C1)C1=NC(O)=CS1 | CCNC1CN(c2nc(O)cs2)C1 | false | CCCC1CC(C2CCC(C)C2)C1 | c1csc(N2CCC2)n1 | 199.279 | 53.4565 | 0.6468 | 5 | 2 | 26 | 48.39 |
CNCC12CC(C1)(C#C)S(=O)(=O)N2 | C#CC12CC(CNC)(C1)NS2(=O)=O | false | CCCC12CC(C)(C)C(CC)(C1)C2 | O=S1(=O)NC2CC1C2 | 200.263 | 49.5112 | -0.9566 | 3 | 2 | 25 | 58.2 |
ClC1=C(NC(=CC1=N)C1CN1)C#C | C#Cc1[nH]c(C2CN2)cc(=N)c1Cl | false | CCC1CC(C2CC2)CC(C)C1C | N=c1cc[nH]c(C2CN2)c1 | 193.637 | 50.3361 | 0.77317 | 2 | 3 | 21 | 61.58 |
CC1C=CNC(=O)N1C(=S)NC=O | CC1C=CNC(=O)N1C(=S)NC=O | true | CCCC(C)C1C(C)CCCC1C | O=C1NC=CCN1 | 199.235 | 50.7704 | -0.0553 | 3 | 2 | 22 | 61.44 |
S=C1NC(CN2CC2)C2CC=CN12 | S=C1NC(CN2CC2)C2CC=CN12 | true | CC1CC(CC2CC2)C2CCCC12 | S=C1NC(CN2CC2)C2CC=CN12 | 195.291 | 55.3457 | 0.1467 | 2 | 1 | 26 | 18.28 |
CS(=O)(=O)NOC1CC1CCC#N | CS(=O)(=O)NOC1CC1CCC#N | true | CCCCC1CC1CCC(C)(C)C | C1CC1 | 204.251 | 45.8065 | 0.15948 | 4 | 1 | 25 | 79.19 |
CC12C3CCC3C(C1C=C)S2(=O)=O | C=CC1C2C3CCC3C1(C)S2(=O)=O | false | CCC1C2C3CCC3C1(C)C2(C)C | O=S1(=O)C2CC1C1CCC12 | 198.287 | 51.0138 | 1.3841 | 2 | 0 | 27 | 34.14 |
NC1=CC(=O)C(=N)NS(=O)(=O)C1=C | C=C1C(N)=CC(=O)C(=N)NS1(=O)=O | false | CC1CC(C)C(C)C(C)(C)CC1C | C=C1C=CC(=O)C(=N)NS1(=O)=O | 201.207 | 46.1996 | -1.17793 | 5 | 3 | 20 | 113.11 |
CC1OC1C1C(O)CCCS1(=O)=O | CC1OC1C1C(O)CCCS1(=O)=O | true | CC1CC1C1C(C)CCCC1(C)C | O=S1(=O)CCCCC1C1CO1 | 206.263 | 47.1506 | -0.2882 | 4 | 1 | 27 | 66.9 |
CC1CS(=O)(=O)N(O)C1CC=NO | CC1CS(=O)(=O)N(O)C1CC=NO | true | CCCCC1C(C)CC(C)(C)C1C | O=S1(=O)CCCN1 | 208.239 | 45.2598 | -0.1242 | 5 | 2 | 25 | 90.2 |
CC(=O)C1=CS(=O)(=O)C=CCOC1 | CC(=O)C1=CS(=O)(=O)C=CCOC1 | true | CC(C)C1CCCCCC(C)(C)C1 | O=S1(=O)C=CCOCC=C1 | 202.231 | 47.6428 | 0.418 | 4 | 0 | 23 | 60.44 |
OCC1C2NC2S(=O)(=O)C1=CC#N | N#CC=C1C(CO)C2NC2S1(=O)=O | false | CCCC1C(CC)C2CC2C1(C)C | C=C1CC2NC2S1(=O)=O | 200.219 | 43.9033 | -1.27132 | 5 | 2 | 21 | 100.1 |
CN=C1SN=C2SC(CCN)=CN12 | CN=c1snc2sc(CCN)cn12 | false | CCCC1CC2CCC(CC)C2C1 | N=c1snc2sccn12 | 214.319 | 55.1914 | 0.489 | 6 | 1 | 23 | 55.68 |
NCCC1=CC(NC=O)=CC=C1Cl | NCCc1cc(NC=O)ccc1Cl | false | CCCC1CCC(C)C(CCC)C1 | c1ccccc1 | 198.653 | 53.8971 | 1.4095 | 2 | 2 | 24 | 55.12 |
CNC(=N)CCNC(=S)NC=CC | CC=CNC(=S)NCCC(=N)NC | false | CCCCC(C)CCCC(C)CC | 200.311 | 59.9538 | 0.57087 | 2 | 4 | 29 | 59.94 | |
CN1C2CCC3CN3C2CS1(=O)=O | CN1C2CCC3CN3C2CS1(=O)=O | true | CC1C2CCC3CC3C2CC1(C)C | O=S1(=O)CC2C(CCC3CN32)N1 | 202.279 | 48.8538 | -0.5232 | 3 | 0 | 27 | 40.39 |
C=C1NC2=NC3=C(C2O1)C(=O)SN3 | C=C1NC2=Nc3[nH]sc(=O)c3C2O1 | false | CC1CC2CC3CCC(C)C3C2C1 | C=C1NC2=Nc3[nH]sc(=O)c3C2O1 | 195.203 | 48.1364 | 0.6121 | 5 | 2 | 18 | 66.48 |
N=C1SN=C2OC3CCC(CC3)N12 | N=c1snc2n1C1CCC(CC1)O2 | false | CC1CCC2CC3CCC(CC3)C12 | N=c1snc2n1C1CCC(CC1)O2 | 197.263 | 47.8797 | 1.30017 | 5 | 1 | 24 | 50.9 |
CN=CN=C1CS(=O)(=O)C(N1)C#C | C#CC1NC(=NC=NC)CS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | N=C1CS(=O)(=O)CN1 | 199.235 | 51.3945 | -0.9797 | 3 | 1 | 22 | 70.89 |
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